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1. 发明申请

US20090037118A1 METHODS FOR PREDICTING THREE-DIMENSIONAL STRUCTURES FOR ALPHA HELICAL MEMBRANE PROTEINS AND THEIR USE IN DESIGN OF SELECTIVE LIGANDS 审中-公开
标题翻译：用于预测ALPHA螺旋膜蛋白质三维结构的方法及其在选择性配体设计中的应用
公开(公告)号：US20090037118A1
公开(公告)日：2009-02-05
申请号：US12142707
申请日：2008-06-19
申请人： Ravinder Abrol , William A. Goddard , Adam R. Griffith , Victor Wai Tak Kam
发明人： Ravinder Abrol , William A. Goddard , Adam R. Griffith , Victor Wai Tak Kam
IPC分类号： G06F19/00 , G01N33/68
CPC分类号： C07K14/705 , G01N2500/04
摘要： A method for practical prediction of the three-dimensional structure of α-helical membrane proteins (HMPs) is described. The method allows one to predict the binding site and structure for strongly bound ligands. The method combines a protocol of computational methods enabling a complete ensemble of packings to be sampled and systematically reducing this ensemble to progressively more accurate structures until at the end there remain a few that might be functionally relevant and likely to play a role in all binding and activation processes. This method is well suited to automatic operation making it practical to obtain, for example, the ensemble of important structures for all human GPCRs. With this ensemble of all active GPCR structures in the human body, an infimum method is presented to maximize efficacy toward the selected target while minimizing binding to all other GPCRs to eliminate toxicity arising from cross-reacting with other GPCRs (a most common source of drug failure). This infimum method is broadly applicable to any set of proteins where a ligand is desired to be able to modulate the function of one protein while not affecting the function of other proteins.
摘要翻译：描述了用于实际预测α-螺旋膜蛋白（HMP）的三维结构的方法。该方法可以预测强结合配体的结合位点和结构。该方法结合了计算方法的协议，使得可以采集完整的填料集合，并系统地将该集合减少到渐进更准确的结构，直到最后仍然存在几个可能在功能上相关并且可能在所有绑定和激活过程。该方法非常适合于自动操作，使得获得例如所有人类GPCR的重要结构的整体成为可行。使用人体中所有活性GPCR结构的整体，提出了一种最佳方法，以最大限度地提高针对所选靶标的功效，同时将与所有其他GPCR的结合最小化，以消除由于与其他GPCR（最常见的药物来源）的交叉反应而产生的毒性失败）。这种最终方法广泛适用于任何一组蛋白质，其中配体需要能够调节一种蛋白质的功能而不影响其他蛋白质的功能。

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